PLP（139-151）TFA - 10mM in DMSO , CAS No.122018-58-0

CAS: 122018-58-0 Cat. No.: P420946 Fórmula: C₇₂H₁₀₄N₂₀O₁₇ Peso molecular: 1521.74

GRAU & PUREZA 10mM in DMSO

Synonyms

[SER140]-PLP(139-151)

Storage

Store at -80°C

Shipped In

Dry ice packs + Cold packs

Especificações

Sinónimos

[SER140]-PLP(139-151)

Especificações e pureza

10mM in DMSO

Condições de armazenamento de armazenamento

Store at -80°C

Enviado em

Dry ice packs + Cold packs

Este produto requer transporte de cadeia fria. Serviços terrestres e outros serviços econômicos não estão disponíveis.

Nomes e identificadores

Pubchem Sid

528766663

Sorrisos canónicos

CC(C)CC(C(=O)NCC(=O)NC(CC1=CN=CN1)C(=O)N2CCCC2C(=O)NC(CC(=O)O)C(=O)NC(CCCCN)C(=O)NC(CC3=CC=CC=C3)C(=O)O)NC(=O)C(CC4=CNC5=CC=CC=C54)NC(=O)C(CCCCN)NC(=O)CNC(=O)C(CC(C)C)NC(=O)C(CO)NC(=O)C(CC6=CN=CN6)N

IUPAC Name

(3S)-3-[[(2S)-1-[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]hexanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carbonyl]amino]-4-[[(2S)-6-amino-1-[[(1S)-1-carboxy-2-phenylethyl]amino]-1-oxohexan-2-yl]amino]-4-oxobutanoic acid

InChIKey

UQIBUOXNUPHALR-UVIWMAFZSA-N

INCHI

1S/C72H104N20O17/c1-40(2)25-51(63(99)80-36-60(95)84-55(30-45-34-77-39-82-45)71(107)92-24-14-21-58(92)70(106)89-54(31-61(96)97)68(104)85-50(20-11-13-23-74)66(102)90-56(72(108)109)27-42-15-6-5-7-16-42)86-67(103)53(28-43-32-78-48-18-9-8-17-46(43)48)88-65(101)49(19-10-12-22-73)83-59(94)35-79-64(100)52(26-41(3)4)87-69(105)57(37-93)91-62(98)47(75)29-44-33-76-38-81-44/h5-9,15-18,32-34,38-41,47,49-58,78,93H,10-14,19-31,35-37,73-75H2,1-4H3,(H,76,81)(H,77,82)(H,79,100)(H,80,99)(H,83,94)(H,84,95)(H,85,104)(H,86,103)(H,87,105)(H,88,101)(H,89,106)(H,90,102)(H,91,98)(H,96,97)(H,108,109)/t47-,49-,50-,51-,52-,53-,54-,55-,56-,57-,58-/m0/s1

SMILES isoméricas

CC(C)C[C@@H](C(=O)NCC(=O)N[C@@H](CC1=CN=CN1)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC3=CC=CC=C3)C(=O)O)NC(=O)[C@H](CC4=CNC5=CC=CC=C54)NC(=O)[C@H](CCCCN)NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](CC6=CN=CN6)N

Peso molecular

1521.74

Reaxy-Rn

15474962

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=15474962&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic Polymers
    • Classe Polypeptides

• Kingdom: Organic compounds
• Superclass: Organic Polymers
• Classe: Polypeptides
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Polypeptides
• Alternative Parents: Peptides Phenylalanine and derivatives Histidine and derivatives Aspartic acid and derivatives Leucine and derivatives N-acyl-L-alpha-amino acids Proline and derivatives Serine and derivatives Alpha amino acid amides Tryptamines and derivatives Phenylpropanoic acids 3-alkylindoles Amphetamines and derivatives Pyrrolidinecarboxamides N-acylpyrrolidines Imidazolyl carboxylic acids and derivatives Aralkylamines N-acyl amines Dicarboxylic acids and derivatives Substituted pyrroles Heteroaromatic compounds Tertiary carboxylic acid amides Amino acids Secondary carboxylic acid amides Azacyclic compounds Carboxylic acids Carbonyl compounds Hydrocarbon derivatives Monoalkylamines Organic oxides Primary alcohols
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Polypeptide - Alpha peptide - Phenylalanine or derivatives - Histidine or derivatives - Leucine or derivatives - Aspartic acid or derivatives - Proline or derivatives - N-acyl-l-alpha-amino acid - N-acyl-alpha amino acid or derivatives - N-acyl-alpha-amino acid - Alpha-amino acid amide - Serine or derivatives - Triptan - 3-phenylpropanoic-acid - N-substituted-alpha-amino acid - Alpha-amino acid or derivatives - Amphetamine or derivatives - 3-alkylindole - Indole - Indole or derivatives - Pyrrolidine carboxylic acid or derivatives - Imidazolyl carboxylic acid derivative - Pyrrolidine-2-carboxamide - N-acylpyrrolidine - Aralkylamine - Monocyclic benzene moiety - Dicarboxylic acid or derivatives - Fatty amide - N-acyl-amine - Fatty acyl - Benzenoid - Substituted pyrrole - Pyrrolidine - Pyrrole - Tertiary carboxylic acid amide - Azole - Heteroaromatic compound - Imidazole - Secondary carboxylic acid amide - Amino acid or derivatives - Amino acid - Carboxamide group - Organoheterocyclic compound - Azacycle - Carboxylic acid derivative - Carboxylic acid - Organooxygen compound - Organonitrogen compound - Carbonyl group - Alcohol - Primary aliphatic amine - Organic oxide - Amine - Primary alcohol - Primary amine - Organic nitrogen compound - Organic oxygen compound - Hydrocarbon derivative - Aromatic heteropolycyclic compound
• Descrição: This compound belongs to the class of organic compounds known as polypeptides. These are peptides containing ten or more amino acid residues.
• External Descriptors: Not available

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Propriedades químicas e físicas

• Peso molecular: 1521.700 g/mol
• XLogP3: -5.700
• Hydrogen Bond Donor Count: 20
• Hydrogen Bond Acceptor Count: 22
• Rotatable Bond Count: 47
• Exact Mass: 1520.79 Da
• Monoisotopic Mass: 1520.79 Da
• Topological Polar Surface Area: 586.000 Ų
• Heavy Atom Count: 109
• Formal Charge: 0
• Complexity: 3040.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 11
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1